4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile

C12H16N2S — CID 66356239

IUPAC4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
SMILESCNCc1cccc(SCCCC#N)c1
InChIInChI=1S/C12H16N2S/c1-14-10-11-5-4-6-12(9-11)15-8-3-2-7-13/h4-6,9,14H,2-3,8,10H2,1H3
InChIKeyDDIRRRDSIYXQAY-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.80
Rot. Bonds6

About 4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile

4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile (PubChem CID 66356239) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
PubChem CID66356239
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
SMILESCNCc1cccc(SCCCC#N)c1
InChIInChI=1S/C12H16N2S/c1-14-10-11-5-4-6-12(9-11)15-8-3-2-7-13/h4-6,9,14H,2-3,8,10H2,1H3
InChIKeyDDIRRRDSIYXQAY-UHFFFAOYSA-N
XLogP2.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986
N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine
CID 66347042
1-(3-but-3-enylsulfanylphenyl)-N-methylmethanamine
CID 66347044
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine
CID 66348029
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502
2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
CID 113374664
N-methyl-1-[3-(2-methylbutylsulfanyl)phenyl]methanamine
CID 66349587
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile
CID 84677111
1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine
CID 77126312
1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine
CID 66348605

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile?
The IUPAC name of 4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile (CID 66356239) is 4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile?
The canonical SMILES for 4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile is CNCc1cccc(SCCCC#N)c1.
What is the InChIKey of 4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile?
The InChIKey is DDIRRRDSIYXQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-14-10-11-5-4-6-12(9-11)15-8-3-2-7-13/h4-6,9,14H,2-3,8,10H2,1H3.
What are the key properties of 4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile?
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile has a molecular weight of 220.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile is sourced from PubChem (CID 66356239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).